logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00794496

MMsINC code: MMs00166312

Type: Neutral
Formula: C23H20N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CC(=O)NCc1cccnc1
InChI:   InChI=1/C23H20N4O2/c1-16-8-10-18(11-9-16)22-19-6-2-3-7-20(19)23(29)27(26-22)15-21(28)25-14-17-5-4-12-24-13-17/h2-13H,14-15H2,1H3,(H,25,28)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=122.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -5.00961  SlogP: 3.18102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265785  Sterimol/B1: 2.4502  Sterimol/B2: 2.97664  Sterimol/B3: 3.52051
  Sterimol/B4: 10.7582  Sterimol/L: 18.9085 
 
 Surface and Volume Properties
  Accessible surface: 677.223  Positive charged surface: 425.646  Negative charged surface: 251.577  Volume: 370.375
  Hydrophobic surface: 566.686  Hydrophilic surface: 110.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.